benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate

C18H20N2O4 — CID 126615842

IUPACbenzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
SMILESO=C(N[C@@H](CCO)C(=O)Nc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H20N2O4/c21-12-11-16(17(22)19-15-9-5-2-6-10-15)20-18(23)24-13-14-7-3-1-4-8-14/h1-10,16,21H,11-13H2,(H,19,22)(H,20,23)/t16-/m0/s1
InChIKeyANOKSPNVUOQVCL-INIZCTEOSA-N
MW328.37 g/mol
LogP2.30
Rot. Bonds7

About benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 126615842) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
PubChem CID126615842
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namebenzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
SMILESO=C(N[C@@H](CCO)C(=O)Nc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H20N2O4/c21-12-11-16(17(22)19-15-9-5-2-6-10-15)20-18(23)24-13-14-7-3-1-4-8-14/h1-10,16,21H,11-13H2,(H,19,22)(H,20,23)/t16-/m0/s1
InChIKeyANOKSPNVUOQVCL-INIZCTEOSA-N
XLogP2.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid
CID 121329551
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate
CID 24634676
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate
CID 18276525
benzyl N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]carbamate
CID 25392424
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
[(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 10927357
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate (CID 126615842) is benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate is O=C(N[C@@H](CCO)C(=O)Nc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate?
The InChIKey is ANOKSPNVUOQVCL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-12-11-16(17(22)19-15-9-5-2-6-10-15)20-18(23)24-13-14-7-3-1-4-8-14/h1-10,16,21H,11-13H2,(H,19,22)(H,20,23)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 328.37 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126615842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).